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Concept

Dissociative substitution

Related publications (27)

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Harmina Vejayan

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

EPFL2023

Murunskite - a new class of functional material

Davor Tolj

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

EPFL2023

Understanding How Ligand Functionalization Influences CO2 and N-2 Adsorption in a Sodalite Metal-Organic Framework

Michele Ceriotti, Wendy Lee Queen, Pascal Alexander Schouwink, Mehrdad Asgari, Olga Trukhina, Ilia Kochetygov, Rocio Semino Barbaresi

In this work, a detailed study is conducted to understand how ligand substitution influences the CO, and N-2 adsorption properties of two highly crystalline sodalite metal-organic frameworks (MOFs) known as Cu-BTT (BTT-3 = 1,3,5-benzenetristetrazolate) and ...

AMER CHEMICAL SOC2020

Principal Descriptors of Ionic Liquid Co-catalysts for the Electrochemical Reduction of CO2

Mohammad Khaja Nazeeruddin, Paul Joseph Dyson, Dmitry Vasilyev, Serhii Shyshkanov, Erfan Shirzadi

Electrochemical reduction of carbon dioxide (CO2RR) is promoted by ionic liquid (IL) co-catalysts, and several mechanisms have been proposed to explain their role. Due to the complexity of the CO2RR and the limited number of active IL co-catalysts, a conse ...

AMER CHEMICAL SOC2020

Trace Iridium Engineering on Nickel Hydroxide Nanosheets as High-active Catalyst for Overall Water Splitting

Yun Tong, Pengzuo Chen

Designing cost-effective electrocatalysts for electrochemical water splitting to generate the hydrogen energy as a future energy source is pivotal. An excellent catalyst should show high catalytic activity for both hydrogen evolution reaction (HER) and oxy ...

Wiley-VCH Verlag2020

Stabilization of the Oxidation State plus IV in Siloxide-Supported Terbium Compounds

Rosario Scopelliti, Marinella Mazzanti, Ivica Zivkovic, Aurélien René Willauer, Chad Thomas Palumbo

The synthesis of lanthanides other than cerium in the oxidation state +IV has remained a desirable but unmet target until recently, when two examples of Tb-IV with saturated coordination spheres were isolated. Here we report the third example of an isolate ...

Wiley-VCH Verlag GmbH2020

Exploring Perovskite-Metal Nanoassemblies for Photocatalytic Applications

Seryio Saris

The development of sustainable, renewable and economic chemical processes lies in the centre of todayâ s global energy challenge. Like in plants, artificial photosynthesis offers an auspicious solution in harvesting solar energy and storing it in chemical ...

EPFL2020

Getting the Right Grip? How Understanding Electrophile Selectivity Profiles Could Illuminate Our Understanding of Redox Signaling

Yimon Aye, Lingxi Wang

Recent Advances: Herein, we focus on the first step of this process, electrophile sensing. Electrophile sensing is typically a deceptively simple reaction between the thiol of a protein cysteine, of which there are around 200,000 in the human proteome, and ...

MARY ANN LIEBERT, INC2020

Chelating agents as coating molecules for iron oxide nanoparticles

Heinrich Hofmann, Josefina Adriana Maria Bastiaansen, Marijana Mionic Ebersold, Débora Bonvin

Due to their high chemical affinity towards metal ions, chelating agents (CAs) have been used for decades for water purification, but also for protection against metal intoxication and in nanomedicine as linking molecules at the surface of nanoparticles. H ...

RSC Publishing2017

Quantum Chemical Study of the Water Exchange Mechanism of the Americyl(VI) Aqua Ion

François Rotzinger, Alberto Fabrizio

The water exchange reaction of the americyl(VI) aqua ion was investigated with quantum chemical methods, density functional theory (DFT), and wave function theory (WFT). Associative and dissociative substitution mechanisms were studied, whereby DFT produce ...

American Chemical Society2016

Water Exchange on [Ln(DO3A)(H2O)2] and [Ln(DTTA–Me)(H2O)2]− Studied by Variable Temperature, Pressure, and Magnetic Field NMR

Lothar Helm, Shima Karimi

Water exchange kinetics of [Ln(L)(H2O)2]x complexes (Ln = Pr, Nd, Dy, Tm, and Yb; L = DO3A and DTTA–Me) were studied by 17O NMR spectroscopy as a function of temperature, pressure, and frequency and by 1H nuclear magnetic relaxation dispersion. Water excha ...

American Chemical Society2016

Complexation of [Gd(DTTA–Me)(H2O)2]− by Fluoride and Its Consequences to Water Exchange

Lothar Helm, Loïck Moriggi, Shima Karimi

The displacement of water molecule(s) from the inner coordination sphere of [Gd(DTTA–Me)(H2O)2]− (DTTA = ethylenetriamine-N,N,N″,N″-tetraacetate) by fluoride has been studied by multinuclear NMR relaxation (1H, 17O, 19F) and DFT calculations. Fluoride anio ...

American Chemical Society2016

Evaluation of Water Exchange Kinetics on [Ln(AAZTAPh–NO2)(H2O)q]x Complexes Using Proton Nuclear Magnetic Resonance

Lothar Helm, Shima Karimi

Water exchange kinetics on [Ln(AAZTAPh–NO2)(H2O)q]− (Ln = Gd3+, Dy3+, or Tm3+) were determined by 1H nuclear magnetic resonance (NMR) measurements. The number of inner-sphere water molecules was found to change from two to one when going from Dy3+ to Tm3+. ...

American Chemical Society2016

Quantum state resolved molecular beam reflectivity measurements: CH4 dissociation on Pt(111)

Rainer Beck, Ana Gutiérrez González, Helen Jane Chadwick

The King and Wells molecular beam reflectivity method has been used for a quantum state resolved study of the dissociative chemisorption of CH4 on Pt(111) at several surface temperatures. Initial sticking coefficients were measured for incident CH4 prepare ...

American Institute of Physics2016

Water exchange studies of lanthanide complexes and aqua ions

Shima Karimi

Complexes of lanthanide (III) ions have been used in structural studies of biomolecules and as contrast agents (CA). Clinically approved CAs have only one water molecule in their first coordination sphere. Structure and water exchange rate of these complex ...

EPFL2016

Investigation of the water exchange mechanism of the Plutonyl(VI) and Uranyl(VI) ions with quantum chemical methods

François Rotzinger, Antonio Prlj

The water exchange reactions of PuO2(OH2)(5) and UO2(OH2)(5) were investigated with density functional theory (DFT) and wave function theory (WFT). Geometries and vibrational frequencies were calculated with DFT and CPCM hydration. The electron ...

Taylor & Francis2015

Gd(DOTAlaP): Exploring the Boundaries of Fast Water Exchange in Gadolinium-Based Magnetic Resonance Imaging Contrast Agents

Lothar Helm, Shima Karimi

Here, we describe the synthesis of the single amino acid chelator DOTAlaP and four of its derivatives. The corresponding gadolinium(III) complexes were investigated for their kinetic inertness, relaxometric properties at a range of fields and temperatures, ...

American Chemical Society2014

Structure and Properties of the Precursor/Successor Complex and Transition State of the CrCl2+/Cr2+ Electron Self-Exchange Reaction via the Inner-Sphere Pathway

François Rotzinger

The electron self-exchange reaction CrCl(OH2)5(2+) + Cr(OH2)6(2+) -> Cr(OH2)(6)(2+) + CrCl(OH2)(5)(2+), proceeding via the inner-sphere pathway, was investigated with quantum-chemical methods. Geometry and vibrational frequencies of the precursor/successor ...

American Chemical Society2014

Electrochemically Controlled Proton-Transfer-Catalyzed Reactions at Liquid-Liquid Interfaces: Nucleophilic Substitution on Ferrocene Methanol

Hubert Girault, Pekka Eero Peljo, Liang Qiao

The generation of α-ferrocenyl carbocations from ferrocenyl alcohols for SN1 substitution at the water–organic solvent interface is initiated by the transfer of protons into the organic phase. The proton flux, and hence the reaction rate, can be controlled ...

Wiley-Blackwell2013

BODIPY-phosphane as a versatile tool for easy access to new metal-based theranostics

Angela Casini, Olivier Pierre Zava

A new BODIPY-phosphane was synthesized and proved to be a versatile tool for imaging organometallic complexes. It also led to easy access to a new family of theranostics, featuring gold, ruthenium and osmium complexes. The compounds' cytotoxicity was teste ...

Royal Soc Chemistry2013